(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

C24H28N4O4 — CID 91904721

IUPAC(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(OC)c(OC)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C24H28N4O4/c1-30-19-8-5-17(6-9-19)20-16-23(26-25-20)27-11-4-12-28(14-13-27)24(29)18-7-10-21(31-2)22(15-18)32-3/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,26)
InChIKeyZXOVXIKZQGMACP-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.45
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 91904721) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID91904721
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(OC)c(OC)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C24H28N4O4/c1-30-19-8-5-17(6-9-19)20-16-23(26-25-20)27-11-4-12-28(14-13-27)24(29)18-7-10-21(31-2)22(15-18)32-3/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,26)
InChIKeyZXOVXIKZQGMACP-UHFFFAOYSA-N
XLogP3.45
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75528106
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180949
N-[4-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]phenyl]acetamide
CID 75528103
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
CID 91904660
(4-ethoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180939
(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91887668
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 91887616
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
(5-chloro-2-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 75527188
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
2-(4-methoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]ethanone
CID 91887600

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (CID 91904721) is (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is COc1ccc(-c2cc(N3CCCN(C(=O)c4ccc(OC)c(OC)c4)CC3)n[nH]2)cc1.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZXOVXIKZQGMACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-30-19-8-5-17(6-9-19)20-16-23(26-25-20)27-11-4-12-28(14-13-27)24(29)18-7-10-21(31-2)22(15-18)32-3/h5-10,15-16H,4,11-14H2,1-3H3,(H,25,26).
What are the key properties of (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 436.51 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 91904721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).